First-principles study of electrochemical gate-controlled conductance in molecular junctions

Wenyong Su; Jun Jiang; Wei Lu; Yi Luo

doi:10.1021/nl061376z

First-principles study of electrochemical gate-controlled conductance in molecular junctions

Nano Lett. 2006 Sep;6(9):2091-4. doi: 10.1021/nl061376z.

Authors

Wenyong Su¹, Jun Jiang, Wei Lu, Yi Luo

Affiliation

¹ Department of Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden.

PMID: 16968031
DOI: 10.1021/nl061376z

Abstract

A first-principles computational method is developed to study the electrochemical gate-controlled conductance in molecular junctions. It has been applied to a single molecular field-effect transistor made by a perylene tetracaboxylic diimide molecule connected to gold electrodes and has successfully reproduced the experimentally observed huge gate voltage effect on the current. It is found that such a significant gain is a result of the large polarization of the molecule induced by the huge local electrical field generated by the electrochemical gate. The resonant electron tunneling through unoccupied molecular orbitals is shown to be the dominant transport process.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation
Electric Conductivity
Electrochemistry / instrumentation*
Electrochemistry / methods
Equipment Design
Equipment Failure Analysis
Microelectrodes*
Models, Chemical*
Models, Molecular*
Nanostructures / chemistry*
Transistors, Electronic*